1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C11H21F3IN3O — CID 109472700

IUPAC1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C11H20F3N3O.HI/c1-2-15-9(16-6-5-11(12,13)14)17-7-10(8-18)3-4-10;/h18H,2-8H2,1H3,(H2,15,16,17);1H
InChIKeyOKDACILLNJCMCQ-UHFFFAOYSA-N
MW395.21 g/mol
LogP1.88
Rot. Bonds6

About 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472700) has the molecular formula C11H21F3IN3O and a molecular weight of 395.21 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472700
Molecular FormulaC11H21F3IN3O
Molecular Weight395.21 g/mol
Exact Mass395.07
IUPAC Name1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C11H20F3N3O.HI/c1-2-15-9(16-6-5-11(12,13)14)17-7-10(8-18)3-4-10;/h18H,2-8H2,1H3,(H2,15,16,17);1H
InChIKeyOKDACILLNJCMCQ-UHFFFAOYSA-N
XLogP1.88
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472700) is 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1(CO)CC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is OKDACILLNJCMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O.HI/c1-2-15-9(16-6-5-11(12,13)14)17-7-10(8-18)3-4-10;/h18H,2-8H2,1H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 395.21 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).